Information card for entry 1553456

Structure parameters

• Formula: C36 H46 Cl2 N2 O3 Ru
• Calculated formula: C36 H46 Cl2 N2 O3 Ru
• SMILES: C1(C(C)(C)OC(=[O][Ru]=1(=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C)(Cl)Cl)C)C#CC1=CCC(C1O)(C)C
• Title of publication: Structure and reactivity of sulfonamide- and acetate-chelated ruthenium alkylidene complexes
• Authors of publication: Sabbasani, Venkata R.; Yun, Sang Young; Lee, Daesung
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 939
• a: 20.114 ± 0.003 Å
• b: 8.8782 ± 0.001 Å
• c: 20.665 ± 0.003 Å
• α: 90°
• β: 105.736 ± 0.004°
• γ: 90°
• Cell volume: 3552 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2425
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No